5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one

C28H26N2O5S — CID 54537389

About 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 54537389) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
• PubChem CID: 54537389
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
• SMILES: CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1
• InChI: InChI=1S/C28H26N2O5S/c1-2-6-19-17-20(25-22-7-3-4-8-24(22)35-30-25)11-14-23(19)34-16-5-15-33-21-12-9-18(10-13-21)26-27(31)29-28(32)36-26/h3-4,7-14,17,31H,2,5-6,15-16H2,1H3,(H,29,32)
• InChIKey: ZASXXHCUMFICCT-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 97.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The IUPAC name of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 54537389) is 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

What is the SMILES notation for 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The canonical SMILES for 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one is CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1.

What is the InChIKey of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

The InChIKey is ZASXXHCUMFICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-2-6-19-17-20(25-22-7-3-4-8-24(22)35-30-25)11-14-23(19)34-16-5-15-33-21-12-9-18(10-13-21)26-27(31)29-28(32)36-26/h3-4,7-14,17,31H,2,5-6,15-16H2,1H3,(H,29,32).

What are the key properties of 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one?

5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 502.59 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-(1,2-benzoxazol-3-yl)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54537389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).